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Isotope effects in the dissociation of the B 1A1 state of SiH2, SiHD, and SiD2 using three-dimensional wave packet propagation
http://hdl.handle.net/10191/6276
http://hdl.handle.net/10191/6276f7926d29-69de-4aae-b058-cc12f1e02a9e
| 名前 / ファイル | ライセンス | アクション |
|---|---|---|
13_0005.pdf (1.2 MB)
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| Item type | 学術雑誌論文 / Journal Article(1) | |||||
|---|---|---|---|---|---|---|
| 公開日 | 2008-04-23 | |||||
| タイトル | ||||||
| タイトル | Isotope effects in the dissociation of the B 1A1 state of SiH2, SiHD, and SiD2 using three-dimensional wave packet propagation | |||||
| タイトル | ||||||
| タイトル | Isotope effects in the dissociation of the B 1A1 state of SiH2, SiHD, and SiD2 using three-dimensional wave packet propagation | |||||
| 言語 | en | |||||
| 言語 | ||||||
| 言語 | eng | |||||
| 資源タイプ | ||||||
| 資源 | http://purl.org/coar/resource_type/c_6501 | |||||
| タイプ | journal article | |||||
| 著者 |
Tokue, Ikuo
× Tokue, Ikuo× Yamasaki, Katsuyoshi× Nanbu, Shinkoh |
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| 著者別名 | ||||||
| 識別子Scheme | WEKO | |||||
| 識別子 | 6640 | |||||
| 姓名 | 徳江, 郁雄 | |||||
| 抄録 | ||||||
| 内容記述タイプ | Abstract | |||||
| 内容記述 | Dissociations after the à 1B1→B 1A1 photoexcitation of SiH2, SiHD, and SiD2 were studied to investigate excited-state dynamics and effects of the initial vibrational state. The cross section (σ) for the photodissociation relative to SiH2(B)→Si(1D)+H2 and the rovibrational population of the H2 fragment were computed using the wave packet propagation technique based on the three-dimensional potential energy surfaces (PESs) of the à and B electronic states and the transition dipole surfaces, which were reported in our previous paper [J. Chem. Phys. 122, 144307 (2005)]. The photodissociation spectrum consists of a broadband and a number of sharp peaks. For SiH2 and SiD2, the sharp peaks correspond to the resonance structure of the vibrational levels of the B state and the broadbands are nearly independent of the photon energy. The broadband for SiHD increases steeply with the photon energy above 30 000 cm–1. The flux leaving the computational grid for SiH2 and SiD2 consists of at least two components, whereas that for SiHD consists of only a faster component. These large isotope effects were discussed based on the valley to the dissociation channel on PES and the difference in the position of the initial wave packet for three isotopomers. | |||||
| 書誌情報 |
Journal of Chemical Physics en : Journal of Chemical Physics 巻 124, 号 114308, p. 114308-1-114308-10, 発行日 2006 |
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| 出版者 | ||||||
| 出版者 | American Institute of Physics | |||||
| ISSN | ||||||
| 収録物識別子タイプ | ISSN | |||||
| 収録物識別子 | 00219606 | |||||
| 書誌レコードID | ||||||
| 収録物識別子タイプ | NCID | |||||
| 収録物識別子 | AA00694991 | |||||
| DOI | ||||||
| 識別子タイプ | DOI | |||||
| 関連識別子 | info:doi/10.1063/1.2183301 | |||||
| 権利 | ||||||
| 権利情報 | ©2006 American Institute of Physics | |||||
| 著者版フラグ | ||||||
| 値 | publisher | |||||
